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{
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{
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{
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"id": "mp-770524",
"created_at": "2022-09-04T14:46:08.072717Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.854531 0.000000 0.000000\n-2.868204 -5.173377 0.000000\n-0.227366 0.019673 -9.575164\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.334599 0.677332 0.105506 Li\n0.994199 0.009763 0.004542 Li\n0.003630 0.982958 0.503991 Li\n0.667102 0.329525 0.603485 Li\n0.167630 0.832261 0.789069 Mn\n0.833853 0.657868 0.285140 Mn\n0.337607 0.169831 0.287631 Mn\n0.661551 0.834476 0.785473 V\n0.166889 0.338419 0.786582 V\n0.827539 0.159170 0.288232 V\n0.330147 0.652768 0.514858 Cr\n0.669870 0.347860 0.017526 Cr\n0.674630 0.832183 0.394249 O\n0.484522 0.514599 0.664147 O\n0.332443 0.672636 0.894649 O\n0.001868 0.996657 0.690399 O\n0.001154 0.990828 0.191610 O\n0.146532 0.313888 0.398512 O\n0.489262 0.952296 0.656730 O\n0.040714 0.499298 0.657322 O\n0.830586 0.171348 0.891584 O\n0.152524 0.814762 0.401732 O\n0.964505 0.483121 0.165062 O\n0.535164 0.050421 0.161215 O\n0.668410 0.338549 0.391344 O\n0.822727 0.682956 0.900711 O\n0.536456 0.505321 0.157060 O\n0.324187 0.189202 0.903799 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.0388990956822255,
"density_atomic": 0.09654850921073424,
"volume": 290.009656585013,
"volume_molar": 6.2374249061221745,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
"formula_reduced": "Li4Mn3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -225.24450832,
"energy_per_atom": -8.044446725714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.15050832,
"band_gap": 0.3355000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.265000Z",
"spacegroup": 1
},
{
"id": "mp-1208519",
"created_at": "2022-09-04T14:46:08.227913Z",
"structure_string": "Tb4 As8 O8\n1.0\n-5.002991 5.002991 -5.246533\n5.002991 -5.002991 -5.246533\n-5.002991 -5.002991 5.246533\nTb As O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.125000 0.750000 Tb\n0.595524 0.277545 0.682020 As\n0.595524 0.913504 0.317980 As\n0.663504 0.845524 0.817980 As\n0.154476 0.336496 0.182020 As\n0.154476 0.972455 0.817980 As\n0.027545 0.845524 0.182020 As\n0.086496 0.404476 0.682020 As\n0.722455 0.404476 0.317980 As\n0.678886 0.514739 0.835853 O\n0.678886 0.843032 0.164147 O\n0.593032 0.928886 0.664147 O\n0.071114 0.406968 0.335853 O\n0.071114 0.735261 0.664147 O\n0.264739 0.928886 0.335853 O\n0.156968 0.321115 0.835853 O\n0.485261 0.321115 0.164147 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"As",
"O"
],
"chemical_system": "As-O-Tb",
"density": 4.308987381706574,
"density_atomic": 0.03807484571903436,
"volume": 525.2811829517567,
"volume_molar": 15.816586111573958,
"formula_full": "Tb4 As8 O8",
"formula_reduced": "Tb(AsO)2",
"formula_anonymous": "AB2C2",
"energy": -117.13139817,
"energy_per_atom": -5.8565699085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.63539817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0096674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.431000Z",
"spacegroup": 141
}
]
}